REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pnw_1_E DATA FIRST_RESID 4 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLS SSYMHWVRQA PGKGLEWVAS DATA SEQUENCE ISSSYGSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARTV DATA SEQUENCE RGSKKPYFSG WAMDYWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA DATA SEQUENCE LGcLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS DATA SEQUENCE SLGTQTYIcN VNHKPSNTKV DKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.584 176.600 -0.026 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.012 0.000 0.976 4 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 5 V N 2.316 122.168 119.914 -0.103 0.000 2.458 5 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 5 V C 0.053 175.976 176.094 -0.284 0.000 1.009 5 V CA 0.746 62.927 62.300 -0.198 0.000 1.091 5 V CB -0.227 31.310 31.823 -0.477 0.000 0.960 5 V HN 0.579 nan 8.190 nan 0.000 0.476 6 Q N 5.299 125.084 119.800 -0.025 0.000 2.394 6 Q HA 0.691 5.030 4.340 -0.000 0.000 0.273 6 Q C -1.230 174.922 176.000 0.253 0.000 1.089 6 Q CA -0.785 55.095 55.803 0.128 0.000 0.812 6 Q CB 2.985 31.795 28.738 0.119 0.000 1.353 6 Q HN 0.583 nan 8.270 nan 0.000 0.438 7 L N 2.265 123.712 121.223 0.373 0.000 2.388 7 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 7 L C -1.076 175.912 176.870 0.195 0.000 0.995 7 L CA -0.853 54.151 54.840 0.273 0.000 0.864 7 L CB 1.651 43.891 42.059 0.302 0.000 1.216 7 L HN 0.336 nan 8.230 nan 0.000 0.430 8 V N 2.953 122.946 119.914 0.133 0.000 2.347 8 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 8 V C 0.097 176.260 176.094 0.114 0.000 1.021 8 V CA -0.677 61.694 62.300 0.118 0.000 0.847 8 V CB 1.556 33.433 31.823 0.090 0.000 0.990 8 V HN 0.660 nan 8.190 nan 0.000 0.444 9 E N 3.495 123.781 120.200 0.142 0.000 2.222 9 E HA 0.795 5.144 4.350 -0.000 0.000 0.272 9 E C -0.320 176.366 176.600 0.144 0.000 0.982 9 E CA -0.514 56.000 56.400 0.190 0.000 0.842 9 E CB 2.268 32.119 29.700 0.253 0.000 1.144 9 E HN 0.747 nan 8.360 nan 0.000 0.397 10 S N -0.699 115.088 115.700 0.145 0.000 2.661 10 S HA 0.609 5.079 4.470 -0.000 0.000 0.268 10 S C 0.507 175.138 174.600 0.052 0.000 1.162 10 S CA -0.186 58.063 58.200 0.082 0.000 0.817 10 S CB 1.197 64.438 63.200 0.068 0.000 1.141 10 S HN 0.969 nan 8.310 nan 0.000 0.477 11 G N -0.491 108.316 108.800 0.012 0.000 2.176 11 G HA2 0.024 3.983 3.960 -0.000 0.000 0.253 11 G HA3 0.024 3.983 3.960 -0.000 0.000 0.253 11 G C 0.817 175.670 174.900 -0.078 0.000 0.979 11 G CA 0.371 45.452 45.100 -0.033 0.000 0.641 11 G HN 1.605 nan 8.290 nan 0.000 0.530 12 G N -0.780 107.984 108.800 -0.061 0.000 2.621 12 G HA2 0.833 4.793 3.960 -0.000 0.000 0.271 12 G HA3 0.833 4.793 3.960 -0.000 0.000 0.271 12 G C 0.634 175.495 174.900 -0.064 0.000 1.236 12 G CA 0.856 45.906 45.100 -0.083 0.000 0.958 12 G HN 1.828 nan 8.290 nan 0.000 0.512 13 G N -1.746 107.017 108.800 -0.061 0.000 2.350 13 G HA2 0.421 4.381 3.960 -0.000 0.000 0.282 13 G HA3 0.421 4.381 3.960 -0.000 0.000 0.282 13 G C -1.613 173.268 174.900 -0.032 0.000 1.314 13 G CA -0.372 44.700 45.100 -0.046 0.000 0.915 13 G HN 1.232 nan 8.290 nan 0.000 0.499 14 L N 0.375 121.589 121.223 -0.013 0.000 2.326 14 L HA 0.845 5.185 4.340 -0.000 0.000 0.278 14 L C 0.103 176.989 176.870 0.027 0.000 1.092 14 L CA -0.555 54.302 54.840 0.027 0.000 0.810 14 L CB 1.246 43.341 42.059 0.060 0.000 1.153 14 L HN 1.209 nan 8.230 nan 0.000 0.439 15 V N 4.863 124.801 119.914 0.040 0.000 2.971 15 V HA 0.438 4.558 4.120 -0.000 0.000 0.309 15 V C -0.730 175.391 176.094 0.044 0.000 1.130 15 V CA -0.765 61.547 62.300 0.020 0.000 0.964 15 V CB 2.337 34.146 31.823 -0.024 0.000 1.029 15 V HN 0.832 nan 8.190 nan 0.000 0.427 16 Q N 5.026 124.845 119.800 0.032 0.000 2.392 16 Q HA 0.302 4.642 4.340 -0.000 0.000 0.262 16 Q C -2.387 173.632 176.000 0.032 0.000 1.003 16 Q CA -1.545 54.279 55.803 0.035 0.000 0.888 16 Q CB 0.623 29.374 28.738 0.022 0.000 1.260 16 Q HN 0.528 nan 8.270 nan 0.000 0.435 17 P HA -0.065 nan 4.420 nan 0.000 0.264 17 P C 0.602 177.916 177.300 0.024 0.000 1.183 17 P CA 0.997 64.118 63.100 0.035 0.000 0.763 17 P CB 0.283 32.003 31.700 0.033 0.000 0.807 18 G N 1.636 110.451 108.800 0.026 0.000 2.176 18 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.253 18 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.253 18 G C 0.558 175.463 174.900 0.009 0.000 0.979 18 G CA -0.033 45.077 45.100 0.017 0.000 0.641 18 G HN 0.893 nan 8.290 nan 0.000 0.530 19 G N -0.682 108.121 108.800 0.004 0.000 2.543 19 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 19 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 19 G C -0.164 174.714 174.900 -0.037 0.000 1.310 19 G CA 0.573 45.664 45.100 -0.015 0.000 1.025 19 G HN 0.951 nan 8.290 nan 0.000 0.502 20 S N -1.271 114.391 115.700 -0.064 0.000 2.541 20 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 20 S C -0.911 173.606 174.600 -0.138 0.000 1.112 20 S CA -0.370 57.766 58.200 -0.107 0.000 0.925 20 S CB 1.597 64.744 63.200 -0.089 0.000 1.067 20 S HN 0.465 nan 8.310 nan 0.000 0.479 21 L N 1.743 122.840 121.223 -0.211 0.000 2.466 21 L HA 0.586 4.925 4.340 -0.000 0.000 0.258 21 L C -0.659 176.045 176.870 -0.276 0.000 0.973 21 L CA -0.623 54.082 54.840 -0.224 0.000 0.826 21 L CB 2.466 44.366 42.059 -0.265 0.000 1.372 21 L HN 0.511 nan 8.230 nan 0.000 0.409 22 R N 2.874 123.247 120.500 -0.211 0.000 2.337 22 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 22 R C -1.345 174.856 176.300 -0.164 0.000 0.954 22 R CA -0.545 55.439 56.100 -0.194 0.000 0.840 22 R CB 0.901 31.132 30.300 -0.115 0.000 1.164 22 R HN 0.537 nan 8.270 nan 0.000 0.472 23 L N 2.589 123.642 121.223 -0.283 0.000 2.375 23 L HA 0.400 4.740 4.340 -0.000 0.000 0.271 23 L C 0.058 176.949 176.870 0.034 0.000 1.107 23 L CA -0.471 54.225 54.840 -0.239 0.000 0.806 23 L CB 1.710 43.385 42.059 -0.641 0.000 1.146 23 L HN 0.610 nan 8.230 nan 0.000 0.447 24 S N 0.541 116.351 115.700 0.184 0.000 2.568 24 S HA 0.431 4.900 4.470 -0.000 0.000 0.302 24 S C -0.932 173.844 174.600 0.294 0.000 1.082 24 S CA -0.549 57.781 58.200 0.217 0.000 1.009 24 S CB 1.949 65.251 63.200 0.169 0.000 1.069 24 S HN 0.699 nan 8.310 nan 0.000 0.500 25 c N 3.441 122.108 118.600 0.112 0.000 2.534 25 c HA 0.750 5.320 4.570 -0.000 0.000 0.309 25 c C 0.217 174.259 174.090 -0.080 0.000 1.072 25 c CA -0.572 55.770 56.329 0.021 0.000 1.441 25 c CB -1.456 40.957 42.510 -0.162 0.000 1.906 25 c HN 0.936 nan 8.230 nan 0.000 0.429 26 A N 4.582 127.386 122.820 -0.027 0.000 2.302 26 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 26 A C 0.412 177.979 177.584 -0.028 0.000 1.235 26 A CA 0.134 52.143 52.037 -0.046 0.000 0.876 26 A CB 0.338 19.334 19.000 -0.007 0.000 1.133 26 A HN 1.529 nan 8.150 nan 0.000 0.533 27 A N 2.969 125.730 122.820 -0.098 0.000 2.301 27 A HA 0.730 5.050 4.320 -0.000 0.000 0.312 27 A C 0.322 177.810 177.584 -0.160 0.000 1.182 27 A CA -0.300 51.661 52.037 -0.126 0.000 0.826 27 A CB 0.546 19.290 19.000 -0.427 0.000 1.134 27 A HN 0.886 nan 8.150 nan 0.000 0.501 28 S N -0.162 115.511 115.700 -0.045 0.000 2.599 28 S HA 0.761 5.230 4.470 -0.000 0.000 0.287 28 S C 0.899 175.539 174.600 0.065 0.000 1.105 28 S CA 0.128 58.308 58.200 -0.034 0.000 0.899 28 S CB 1.747 64.950 63.200 0.005 0.000 1.100 28 S HN 2.269 nan 8.310 nan 0.000 0.482 29 G N 0.540 109.364 108.800 0.039 0.000 2.253 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 29 G C -0.154 174.851 174.900 0.175 0.000 0.998 29 G CA 0.844 45.998 45.100 0.090 0.000 0.621 29 G HN 1.359 nan 8.290 nan 0.000 0.524 30 F N -0.905 119.010 119.950 -0.058 0.000 2.686 30 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 30 F C -1.016 174.764 175.800 -0.033 0.000 1.128 30 F CA -2.101 55.871 58.000 -0.046 0.000 0.946 30 F CB 0.812 39.779 39.000 -0.054 0.000 1.336 30 F HN -0.013 nan 8.300 nan 0.000 0.457 31 N N 2.457 121.080 118.700 -0.129 0.000 2.408 31 N HA 0.169 4.909 4.740 -0.000 0.000 0.257 31 N C 0.487 175.855 175.510 -0.237 0.000 1.064 31 N CA -0.336 52.583 53.050 -0.218 0.000 0.952 31 N CB 1.337 39.791 38.487 -0.055 0.000 1.093 31 N HN 0.999 nan 8.380 nan 0.000 0.490 32 L N 3.609 124.574 121.223 -0.430 0.000 2.191 32 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 32 L C 1.989 178.853 176.870 -0.010 0.000 1.103 32 L CA 1.476 56.166 54.840 -0.250 0.000 0.769 32 L CB -0.262 41.621 42.059 -0.293 0.000 0.908 32 L HN 0.683 nan 8.230 nan 0.000 0.438 33 S N -1.253 114.427 115.700 -0.034 0.000 2.399 33 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 33 S C 2.009 176.642 174.600 0.055 0.000 1.022 33 S CA 1.065 59.263 58.200 -0.004 0.000 0.983 33 S CB -0.957 62.228 63.200 -0.026 0.000 0.803 33 S HN 0.673 nan 8.310 nan 0.000 0.480 34 S N 1.313 117.078 115.700 0.108 0.000 2.603 34 S HA 0.128 4.598 4.470 -0.000 0.000 0.229 34 S C 0.761 175.547 174.600 0.310 0.000 0.972 34 S CA 0.173 58.477 58.200 0.174 0.000 0.935 34 S CB -0.655 62.636 63.200 0.152 0.000 0.769 34 S HN 0.822 nan 8.310 nan 0.000 0.536 35 S N -0.599 115.294 115.700 0.322 0.000 2.632 35 S HA 0.684 5.154 4.470 -0.000 0.000 0.289 35 S C -1.180 173.594 174.600 0.289 0.000 1.115 35 S CA -0.935 57.528 58.200 0.439 0.000 0.889 35 S CB 0.542 63.972 63.200 0.384 0.000 1.116 35 S HN 0.183 nan 8.310 nan 0.000 0.486 36 Y N 1.377 121.799 120.300 0.203 0.000 2.319 36 Y HA 0.514 5.064 4.550 -0.000 0.000 0.328 36 Y C 0.639 176.392 175.900 -0.245 0.000 1.133 36 Y CA -0.555 57.538 58.100 -0.012 0.000 1.265 36 Y CB 0.867 39.354 38.460 0.045 0.000 1.218 36 Y HN 0.458 nan 8.280 nan 0.000 0.508 37 M N 4.055 123.526 119.600 -0.215 0.000 2.472 37 M HA 0.375 4.855 4.480 -0.000 0.000 0.331 37 M C -0.639 175.382 176.300 -0.464 0.000 1.170 37 M CA -0.597 54.511 55.300 -0.320 0.000 1.009 37 M CB 1.596 34.097 32.600 -0.166 0.000 1.672 37 M HN 0.652 nan 8.290 nan 0.000 0.453 38 H N 0.052 119.076 119.070 -0.077 0.000 2.768 38 H HA 0.400 4.956 4.556 -0.000 0.000 0.371 38 H C -1.598 173.601 175.328 -0.215 0.000 1.151 38 H CA -0.480 55.582 56.048 0.023 0.000 1.165 38 H CB 1.414 31.233 29.762 0.096 0.000 1.722 38 H HN 0.687 nan 8.280 nan 0.000 0.543 39 W N 1.423 122.859 121.300 0.227 0.000 2.475 39 W HA 0.507 5.166 4.660 -0.000 0.000 0.317 39 W C -0.626 175.987 176.519 0.155 0.000 1.046 39 W CA -0.570 56.881 57.345 0.177 0.000 1.215 39 W CB 1.690 31.257 29.460 0.178 0.000 1.335 39 W HN 0.159 nan 8.180 nan 0.000 0.471 40 V N 4.670 124.832 119.914 0.413 0.000 2.656 40 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 40 V C -0.089 176.222 176.094 0.362 0.000 1.051 40 V CA -1.303 61.219 62.300 0.371 0.000 0.893 40 V CB 1.676 33.740 31.823 0.402 0.000 0.999 40 V HN 0.582 nan 8.190 nan 0.000 0.426 41 R N 3.299 123.880 120.500 0.134 0.000 2.832 41 R HA 0.816 5.156 4.340 -0.000 0.000 0.271 41 R C -0.953 175.375 176.300 0.046 0.000 0.996 41 R CA -0.912 55.115 56.100 -0.121 0.000 0.977 41 R CB 2.212 32.053 30.300 -0.765 0.000 1.168 41 R HN 0.652 nan 8.270 nan 0.000 0.482 42 Q N 1.751 121.564 119.800 0.022 0.000 2.337 42 Q HA 0.433 4.773 4.340 -0.000 0.000 0.260 42 Q C -1.358 174.661 176.000 0.032 0.000 0.982 42 Q CA -0.493 55.366 55.803 0.093 0.000 0.734 42 Q CB 2.054 30.925 28.738 0.223 0.000 1.272 42 Q HN 0.850 nan 8.270 nan 0.000 0.461 43 A N 4.601 127.441 122.820 0.033 0.000 2.386 43 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 43 A C -2.299 175.321 177.584 0.060 0.000 1.082 43 A CA -1.126 50.939 52.037 0.046 0.000 0.789 43 A CB -0.154 18.879 19.000 0.055 0.000 1.025 43 A HN 0.593 nan 8.150 nan 0.000 0.490 44 P HA 0.207 nan 4.420 nan 0.000 0.260 44 P C 0.855 178.196 177.300 0.069 0.000 1.185 44 P CA 1.935 65.076 63.100 0.069 0.000 0.763 44 P CB 0.325 32.075 31.700 0.083 0.000 0.776 45 G N 1.769 110.607 108.800 0.063 0.000 2.179 45 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.257 45 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.257 45 G C 0.199 175.131 174.900 0.053 0.000 1.010 45 G CA 0.077 45.212 45.100 0.058 0.000 0.736 45 G HN 0.481 nan 8.290 nan 0.000 0.513 46 K N -0.579 119.855 120.400 0.056 0.000 2.331 46 K HA 0.733 5.053 4.320 -0.000 0.000 0.238 46 K C 0.944 177.577 176.600 0.055 0.000 1.058 46 K CA -0.141 56.177 56.287 0.052 0.000 0.871 46 K CB 1.085 33.618 32.500 0.055 0.000 1.292 46 K HN 0.286 nan 8.250 nan 0.000 0.470 47 G N 0.117 108.949 108.800 0.053 0.000 2.525 47 G HA2 0.466 4.426 3.960 -0.000 0.000 0.287 47 G HA3 0.466 4.426 3.960 -0.000 0.000 0.287 47 G C -0.337 174.612 174.900 0.082 0.000 1.350 47 G CA -0.736 44.397 45.100 0.055 0.000 1.039 47 G HN 0.294 nan 8.290 nan 0.000 0.513 48 L N -0.141 121.138 121.223 0.093 0.000 2.371 48 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 48 L C 0.304 177.270 176.870 0.160 0.000 1.124 48 L CA -0.160 54.771 54.840 0.151 0.000 0.816 48 L CB 1.235 43.397 42.059 0.172 0.000 1.129 48 L HN 0.581 nan 8.230 nan 0.000 0.448 49 E N 2.372 122.683 120.200 0.186 0.000 2.260 49 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 49 E C -1.498 175.255 176.600 0.255 0.000 0.887 49 E CA -0.797 55.715 56.400 0.187 0.000 0.777 49 E CB 1.259 31.027 29.700 0.114 0.000 1.205 49 E HN 0.485 nan 8.360 nan 0.000 0.414 50 W N 5.591 126.958 121.300 0.111 0.000 2.181 50 W HA 0.213 4.872 4.660 -0.000 0.000 0.335 50 W C -0.422 176.190 176.519 0.154 0.000 1.310 50 W CA 0.051 57.471 57.345 0.125 0.000 1.226 50 W CB 1.036 30.541 29.460 0.075 0.000 1.155 50 W HN 0.398 nan 8.180 nan 0.000 0.565 51 V N 3.979 123.507 119.914 -0.643 0.000 2.840 51 V HA 0.530 4.650 4.120 -0.000 0.000 0.234 51 V C 0.584 176.091 176.094 -0.979 0.000 1.159 51 V CA 0.767 62.755 62.300 -0.519 0.000 1.194 51 V CB -0.412 31.440 31.823 0.049 0.000 0.971 51 V HN 0.746 nan 8.190 nan 0.000 0.494 52 A N -0.829 121.468 122.820 -0.872 0.000 2.608 52 A HA 0.787 5.107 4.320 -0.000 0.000 0.292 52 A C -1.054 176.640 177.584 0.183 0.000 1.066 52 A CA -0.275 51.469 52.037 -0.489 0.000 0.676 52 A CB 1.734 20.621 19.000 -0.188 0.000 1.277 52 A HN 0.127 nan 8.150 nan 0.000 0.413 53 S N -0.252 115.669 115.700 0.369 0.000 2.549 53 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 53 S C -1.016 173.713 174.600 0.214 0.000 1.109 53 S CA -0.362 58.118 58.200 0.466 0.000 0.905 53 S CB 1.660 65.301 63.200 0.735 0.000 1.081 53 S HN 1.060 nan 8.310 nan 0.000 0.477 54 I N 1.354 121.991 120.570 0.112 0.000 2.769 54 I HA 0.708 4.878 4.170 -0.000 0.000 0.298 54 I C -1.092 174.939 176.117 -0.142 0.000 1.128 54 I CA -0.105 61.192 61.300 -0.005 0.000 1.031 54 I CB 2.114 40.118 38.000 0.007 0.000 1.235 54 I HN 0.607 nan 8.210 nan 0.000 0.423 55 S N 3.332 118.866 115.700 -0.276 0.000 2.647 55 S HA 0.339 4.809 4.470 -0.000 0.000 0.300 55 S C 0.613 175.089 174.600 -0.207 0.000 1.129 55 S CA 0.019 57.933 58.200 -0.477 0.000 1.029 55 S CB 1.338 63.879 63.200 -1.099 0.000 1.007 55 S HN 0.775 nan 8.310 nan 0.000 0.484 56 S N 3.901 119.520 115.700 -0.136 0.000 2.371 56 S HA -0.047 4.422 4.470 -0.000 0.000 0.224 56 S C 1.824 176.376 174.600 -0.080 0.000 1.029 56 S CA 1.196 59.351 58.200 -0.075 0.000 0.978 56 S CB -0.712 62.461 63.200 -0.046 0.000 0.833 56 S HN 0.583 nan 8.310 nan 0.000 0.466 57 S N 0.590 116.231 115.700 -0.098 0.000 2.399 57 S HA 0.043 4.513 4.470 -0.000 0.000 0.231 57 S C 1.215 175.662 174.600 -0.255 0.000 1.022 57 S CA 1.111 59.217 58.200 -0.157 0.000 0.983 57 S CB -0.427 62.683 63.200 -0.150 0.000 0.803 57 S HN 0.682 nan 8.310 nan 0.000 0.480 58 Y N 0.521 120.763 120.300 -0.096 0.000 2.462 58 Y HA 0.296 4.845 4.550 -0.000 0.000 0.261 58 Y C 1.686 177.551 175.900 -0.059 0.000 1.146 58 Y CA -0.041 58.029 58.100 -0.050 0.000 1.283 58 Y CB -0.025 38.423 38.460 -0.020 0.000 1.090 58 Y HN 0.287 nan 8.280 nan 0.000 0.526 59 G N 1.074 109.884 108.800 0.017 0.000 2.295 59 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 59 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 59 G C -0.251 174.629 174.900 -0.033 0.000 1.055 59 G CA 0.502 45.596 45.100 -0.011 0.000 0.922 59 G HN 0.242 nan 8.290 nan 0.000 0.503 60 S N -0.525 115.128 115.700 -0.078 0.000 2.532 60 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 60 S C 0.128 174.546 174.600 -0.303 0.000 1.083 60 S CA 0.025 58.094 58.200 -0.218 0.000 1.025 60 S CB 2.368 65.483 63.200 -0.142 0.000 1.056 60 S HN 1.310 nan 8.310 nan 0.000 0.494 61 T N 0.087 114.338 114.554 -0.505 0.000 2.956 61 T HA 0.733 5.083 4.350 -0.000 0.000 0.312 61 T C -1.718 172.597 174.700 -0.641 0.000 1.151 61 T CA -0.616 61.236 62.100 -0.412 0.000 1.024 61 T CB 0.718 69.489 68.868 -0.161 0.000 1.140 61 T HN 0.448 nan 8.240 nan 0.000 0.473 62 Y N 0.247 120.446 120.300 -0.168 0.000 2.524 62 Y HA 0.695 5.244 4.550 -0.000 0.000 0.347 62 Y C -1.096 174.630 175.900 -0.290 0.000 1.005 62 Y CA -1.292 56.806 58.100 -0.002 0.000 1.025 62 Y CB 2.012 40.615 38.460 0.239 0.000 1.275 62 Y HN 0.749 nan 8.280 nan 0.000 0.460 63 Y N 0.296 120.797 120.300 0.335 0.000 2.512 63 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 63 Y C 0.026 175.895 175.900 -0.051 0.000 0.990 63 Y CA -1.607 56.473 58.100 -0.033 0.000 1.033 63 Y CB 1.833 40.283 38.460 -0.016 0.000 1.259 63 Y HN 0.742 nan 8.280 nan 0.000 0.461 64 A N 1.583 124.237 122.820 -0.277 0.000 2.477 64 A HA 0.099 4.419 4.320 -0.000 0.000 0.246 64 A C 0.768 178.377 177.584 0.041 0.000 1.078 64 A CA -0.248 51.775 52.037 -0.024 0.000 0.770 64 A CB 0.089 19.001 19.000 -0.146 0.000 1.011 64 A HN 0.903 nan 8.150 nan 0.000 0.494 65 D N 1.619 122.073 120.400 0.090 0.000 2.172 65 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 65 D C 2.250 178.532 176.300 -0.030 0.000 0.999 65 D CA 2.193 56.218 54.000 0.041 0.000 0.856 65 D CB -0.212 40.620 40.800 0.053 0.000 0.934 65 D HN 0.714 nan 8.370 nan 0.000 0.453 66 S N -0.261 115.411 115.700 -0.048 0.000 2.507 66 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 66 S C 1.750 176.214 174.600 -0.227 0.000 0.988 66 S CA 0.969 59.109 58.200 -0.099 0.000 0.944 66 S CB -0.065 63.096 63.200 -0.065 0.000 0.762 66 S HN 0.249 nan 8.310 nan 0.000 0.526 67 V N -3.079 116.656 119.914 -0.297 0.000 3.432 67 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 67 V C 0.149 176.000 176.094 -0.405 0.000 1.464 67 V CA -0.706 61.240 62.300 -0.589 0.000 1.046 67 V CB -0.551 30.718 31.823 -0.923 0.000 0.887 67 V HN 0.155 nan 8.190 nan 0.000 0.441 68 K N 1.488 121.746 120.400 -0.237 0.000 2.489 68 K HA 0.407 4.727 4.320 -0.000 0.000 0.278 68 K C 1.400 177.861 176.600 -0.231 0.000 1.000 68 K CA 1.402 57.541 56.287 -0.246 0.000 1.012 68 K CB 0.472 32.905 32.500 -0.112 0.000 0.903 68 K HN 0.678 nan 8.250 nan 0.000 0.485 69 G N 2.981 111.618 108.800 -0.272 0.000 2.812 69 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 69 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 69 G C 1.086 175.917 174.900 -0.116 0.000 1.275 69 G CA 0.329 45.328 45.100 -0.169 0.000 0.769 69 G HN 0.658 nan 8.290 nan 0.000 0.527 70 R N -0.462 119.981 120.500 -0.094 0.000 2.090 70 R HA 0.241 4.581 4.340 -0.000 0.000 0.228 70 R C 0.631 177.111 176.300 0.299 0.000 1.110 70 R CA 1.070 57.205 56.100 0.059 0.000 0.973 70 R CB -0.084 30.235 30.300 0.031 0.000 0.869 70 R HN 0.339 nan 8.270 nan 0.000 0.440 71 F N 0.063 119.925 119.950 -0.146 0.000 2.523 71 F HA 0.396 4.923 4.527 -0.000 0.000 0.329 71 F C 0.123 175.856 175.800 -0.113 0.000 1.061 71 F CA -1.424 56.518 58.000 -0.097 0.000 0.967 71 F CB 1.854 40.843 39.000 -0.018 0.000 1.218 71 F HN -0.308 nan 8.300 nan 0.000 0.480 72 T N 3.033 117.714 114.554 0.213 0.000 3.031 72 T HA 0.420 4.769 4.350 -0.000 0.000 0.305 72 T C -0.615 174.254 174.700 0.281 0.000 0.985 72 T CA -0.324 61.920 62.100 0.241 0.000 1.008 72 T CB 1.491 70.416 68.868 0.094 0.000 1.005 72 T HN 0.484 nan 8.240 nan 0.000 0.444 73 I N 3.901 124.723 120.570 0.421 0.000 2.428 73 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 73 I C 0.224 176.485 176.117 0.239 0.000 1.019 73 I CA 0.401 61.872 61.300 0.285 0.000 1.351 73 I CB 0.541 38.665 38.000 0.206 0.000 1.412 73 I HN 0.824 nan 8.210 nan 0.000 0.513 74 S N 5.717 121.576 115.700 0.264 0.000 2.705 74 S HA 0.951 5.421 4.470 -0.000 0.000 0.280 74 S C -1.067 173.714 174.600 0.301 0.000 1.174 74 S CA -0.571 57.770 58.200 0.234 0.000 0.823 74 S CB 1.767 65.082 63.200 0.192 0.000 1.162 74 S HN 0.978 nan 8.310 nan 0.000 0.487 75 A N 0.442 123.411 122.820 0.249 0.000 2.517 75 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 75 A C -2.002 175.703 177.584 0.202 0.000 1.050 75 A CA -0.454 51.699 52.037 0.194 0.000 0.694 75 A CB 1.745 20.785 19.000 0.067 0.000 1.277 75 A HN 0.775 nan 8.150 nan 0.000 0.400 76 D N 2.394 122.934 120.400 0.235 0.000 2.461 76 D HA 0.329 4.969 4.640 -0.000 0.000 0.240 76 D C 1.430 177.770 176.300 0.066 0.000 1.094 76 D CA 0.454 54.557 54.000 0.172 0.000 0.868 76 D CB 1.375 42.337 40.800 0.271 0.000 1.062 76 D HN 0.569 nan 8.370 nan 0.000 0.530 77 T N -0.027 114.540 114.554 0.023 0.000 2.788 77 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 77 T C 1.870 176.556 174.700 -0.023 0.000 1.044 77 T CA 1.530 63.619 62.100 -0.019 0.000 1.139 77 T CB -0.274 68.579 68.868 -0.025 0.000 0.867 77 T HN 0.281 nan 8.240 nan 0.000 0.454 78 S N 1.812 117.510 115.700 -0.003 0.000 2.442 78 S HA -0.035 4.435 4.470 -0.000 0.000 0.236 78 S C 1.770 176.369 174.600 -0.002 0.000 1.007 78 S CA 0.561 58.759 58.200 -0.005 0.000 0.965 78 S CB -0.470 62.732 63.200 0.003 0.000 0.773 78 S HN 0.644 nan 8.310 nan 0.000 0.504 79 K N 0.628 121.037 120.400 0.016 0.000 2.358 79 K HA 0.234 4.554 4.320 -0.000 0.000 0.197 79 K C 0.110 176.690 176.600 -0.033 0.000 1.025 79 K CA 0.026 56.324 56.287 0.018 0.000 1.104 79 K CB -0.096 32.457 32.500 0.089 0.000 0.855 79 K HN 0.280 nan 8.250 nan 0.000 0.531 80 N N 2.026 120.684 118.700 -0.070 0.000 2.701 80 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 80 N C -1.525 173.884 175.510 -0.169 0.000 1.046 80 N CA 1.037 53.999 53.050 -0.147 0.000 0.733 80 N CB -0.835 37.541 38.487 -0.185 0.000 0.973 80 N HN 0.120 nan 8.380 nan 0.000 0.541 81 T N -0.716 113.743 114.554 -0.158 0.000 2.893 81 T HA 0.809 5.159 4.350 -0.000 0.000 0.293 81 T C -0.147 174.287 174.700 -0.442 0.000 1.027 81 T CA -0.063 61.859 62.100 -0.297 0.000 0.988 81 T CB 1.944 70.626 68.868 -0.311 0.000 1.043 81 T HN 0.340 nan 8.240 nan 0.000 0.461 82 A N 2.146 124.691 122.820 -0.458 0.000 2.288 82 A HA 0.961 5.281 4.320 -0.000 0.000 0.328 82 A C -1.670 175.643 177.584 -0.451 0.000 1.123 82 A CA -0.703 51.154 52.037 -0.301 0.000 0.861 82 A CB 0.894 19.854 19.000 -0.067 0.000 1.272 82 A HN 0.813 nan 8.150 nan 0.000 0.490 83 Y N -1.515 118.994 120.300 0.348 0.000 2.571 83 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 83 Y C -0.828 175.176 175.900 0.174 0.000 1.076 83 Y CA -0.708 57.548 58.100 0.261 0.000 1.029 83 Y CB 2.218 40.731 38.460 0.089 0.000 1.308 83 Y HN 0.530 nan 8.280 nan 0.000 0.461 84 L N 2.731 123.886 121.223 -0.113 0.000 2.442 84 L HA 0.473 4.812 4.340 -0.000 0.000 0.261 84 L C -0.934 175.686 176.870 -0.416 0.000 1.000 84 L CA -0.606 53.955 54.840 -0.466 0.000 0.882 84 L CB 1.191 42.459 42.059 -1.318 0.000 1.207 84 L HN 0.649 nan 8.230 nan 0.000 0.443 85 Q N 4.523 124.188 119.800 -0.226 0.000 2.281 85 Q HA 0.430 4.770 4.340 -0.000 0.000 0.267 85 Q C -1.191 174.574 176.000 -0.390 0.000 1.053 85 Q CA 0.858 56.514 55.803 -0.246 0.000 0.905 85 Q CB 0.621 29.286 28.738 -0.122 0.000 1.195 85 Q HN 0.627 nan 8.270 nan 0.000 0.398 86 M N 4.392 123.661 119.600 -0.552 0.000 2.181 86 M HA 0.485 4.964 4.480 -0.000 0.000 0.323 86 M C -0.802 175.296 176.300 -0.336 0.000 1.004 86 M CA -0.721 54.066 55.300 -0.855 0.000 0.941 86 M CB 1.582 33.448 32.600 -1.223 0.000 1.579 86 M HN 0.539 nan 8.290 nan 0.000 0.427 87 N N 0.378 119.042 118.700 -0.060 0.000 2.453 87 N HA 0.406 5.146 4.740 -0.000 0.000 0.290 87 N C -0.365 175.215 175.510 0.116 0.000 1.250 87 N CA -0.527 52.533 53.050 0.017 0.000 0.815 87 N CB 1.785 40.283 38.487 0.017 0.000 1.381 87 N HN 0.660 nan 8.380 nan 0.000 0.510 88 S N -0.184 115.552 115.700 0.060 0.000 3.491 88 S HA -0.189 4.281 4.470 -0.000 0.000 0.371 88 S C 0.232 174.895 174.600 0.104 0.000 0.980 88 S CA 0.206 58.444 58.200 0.064 0.000 1.204 88 S CB -1.584 61.644 63.200 0.048 0.000 0.915 88 S HN 0.368 nan 8.310 nan 0.000 0.482 89 L N 1.392 122.675 121.223 0.100 0.000 2.490 89 L HA 0.209 4.548 4.340 -0.000 0.000 0.274 89 L C 1.132 178.059 176.870 0.095 0.000 1.201 89 L CA 0.443 55.358 54.840 0.125 0.000 0.869 89 L CB 0.309 42.399 42.059 0.052 0.000 1.123 89 L HN 0.414 nan 8.230 nan 0.000 0.484 90 R N 2.633 123.201 120.500 0.114 0.000 2.892 90 R HA 0.662 5.002 4.340 -0.000 0.000 0.265 90 R C 0.578 176.939 176.300 0.101 0.000 1.025 90 R CA -0.463 55.689 56.100 0.087 0.000 0.982 90 R CB 0.970 31.309 30.300 0.066 0.000 1.185 90 R HN 0.545 nan 8.270 nan 0.000 0.484 91 A N 1.166 124.038 122.820 0.087 0.000 1.917 91 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 91 A C 1.733 179.380 177.584 0.105 0.000 1.182 91 A CA 1.951 54.047 52.037 0.098 0.000 0.633 91 A CB -0.672 18.378 19.000 0.082 0.000 0.819 91 A HN 0.883 nan 8.150 nan 0.000 0.448 92 E N 0.554 120.807 120.200 0.089 0.000 2.187 92 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 92 E C 1.147 177.817 176.600 0.117 0.000 1.004 92 E CA 1.497 57.947 56.400 0.085 0.000 0.813 92 E CB -0.223 29.513 29.700 0.060 0.000 0.736 92 E HN 0.618 nan 8.360 nan 0.000 0.468 93 D N -0.137 120.361 120.400 0.162 0.000 2.363 93 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 93 D C -0.019 176.463 176.300 0.304 0.000 0.994 93 D CA 0.442 54.605 54.000 0.272 0.000 0.890 93 D CB -0.150 40.861 40.800 0.352 0.000 0.906 93 D HN 0.051 nan 8.370 nan 0.000 0.530 94 T N 1.508 116.186 114.554 0.206 0.000 2.831 94 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 94 T C 0.221 175.026 174.700 0.175 0.000 0.981 94 T CA 0.154 62.370 62.100 0.193 0.000 1.174 94 T CB 0.586 69.543 68.868 0.148 0.000 0.929 94 T HN 0.177 nan 8.240 nan 0.000 0.532 95 A N 3.166 126.112 122.820 0.210 0.000 2.549 95 A HA 0.533 4.853 4.320 -0.000 0.000 0.291 95 A C -0.958 176.691 177.584 0.107 0.000 1.034 95 A CA -0.845 51.241 52.037 0.081 0.000 0.655 95 A CB 0.754 19.672 19.000 -0.138 0.000 1.299 95 A HN 0.548 nan 8.150 nan 0.000 0.427 96 V N 1.656 121.553 119.914 -0.029 0.000 2.455 96 V HA 0.280 4.400 4.120 -0.000 0.000 0.273 96 V C -0.915 175.044 176.094 -0.224 0.000 1.045 96 V CA 0.324 62.553 62.300 -0.119 0.000 0.976 96 V CB -0.067 31.588 31.823 -0.279 0.000 0.993 96 V HN 0.621 nan 8.190 nan 0.000 0.475 97 Y N 5.124 125.352 120.300 -0.121 0.000 2.367 97 Y HA 0.491 5.040 4.550 -0.000 0.000 0.342 97 Y C -0.096 175.897 175.900 0.156 0.000 0.979 97 Y CA -0.538 57.611 58.100 0.082 0.000 1.161 97 Y CB 0.657 39.168 38.460 0.085 0.000 1.155 97 Y HN 0.527 nan 8.280 nan 0.000 0.503 98 Y N 1.988 122.575 120.300 0.479 0.000 2.361 98 Y HA 0.451 5.001 4.550 -0.000 0.000 0.332 98 Y C 0.379 176.386 175.900 0.179 0.000 1.101 98 Y CA -1.444 56.879 58.100 0.372 0.000 1.137 98 Y CB 0.947 39.661 38.460 0.425 0.000 1.207 98 Y HN 0.633 nan 8.280 nan 0.000 0.463 99 c N 1.066 119.639 118.600 -0.045 0.000 2.350 99 c HA 0.991 5.561 4.570 -0.000 0.000 0.348 99 c C 0.185 174.090 174.090 -0.307 0.000 1.260 99 c CA -0.779 55.204 56.329 -0.577 0.000 1.966 99 c CB -0.271 41.585 42.510 -1.090 0.000 2.380 99 c HN 0.980 nan 8.230 nan 0.000 0.535 100 A N 3.368 125.941 122.820 -0.412 0.000 2.479 100 A HA 1.019 5.339 4.320 -0.000 0.000 0.296 100 A C -0.426 177.079 177.584 -0.130 0.000 1.121 100 A CA -1.008 50.749 52.037 -0.466 0.000 0.743 100 A CB 1.325 19.539 19.000 -1.310 0.000 1.323 100 A HN 1.097 nan 8.150 nan 0.000 0.415 101 R N -0.672 119.808 120.500 -0.034 0.000 2.854 101 R HA 0.841 5.181 4.340 -0.000 0.000 0.271 101 R C -1.400 175.009 176.300 0.183 0.000 0.994 101 R CA -0.468 55.673 56.100 0.069 0.000 0.945 101 R CB 1.706 32.002 30.300 -0.006 0.000 1.194 101 R HN 0.377 nan 8.270 nan 0.000 0.476 102 T N 1.958 116.686 114.554 0.291 0.000 2.892 102 T HA 0.291 4.641 4.350 -0.000 0.000 0.311 102 T C -0.138 174.777 174.700 0.357 0.000 1.033 102 T CA -0.762 61.538 62.100 0.333 0.000 0.991 102 T CB 1.145 70.313 68.868 0.501 0.000 0.981 102 T HN 0.545 nan 8.240 nan 0.000 0.457 103 V N 2.521 122.525 119.914 0.150 0.000 3.003 103 V HA 0.462 4.582 4.120 -0.000 0.000 0.305 103 V C 1.850 177.860 176.094 -0.139 0.000 1.078 103 V CA -0.631 61.716 62.300 0.078 0.000 1.083 103 V CB 0.815 32.605 31.823 -0.055 0.000 1.039 103 V HN 0.861 nan 8.190 nan 0.000 0.481 104 R N 2.495 122.722 120.500 -0.455 0.000 2.096 104 R HA 0.091 4.431 4.340 -0.000 0.000 0.240 104 R C 1.093 177.128 176.300 -0.441 0.000 1.139 104 R CA 1.665 57.121 56.100 -1.072 0.000 0.952 104 R CB -0.816 28.996 30.300 -0.813 0.000 0.854 104 R HN 1.782 nan 8.270 nan 0.000 0.436 105 G N -1.608 107.064 108.800 -0.212 0.000 2.829 105 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.628 105 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.628 105 G C 0.159 175.075 174.900 0.026 0.000 1.412 105 G CA 0.046 45.095 45.100 -0.085 0.000 0.864 105 G HN 0.515 nan 8.290 nan 0.000 0.544 106 S N -1.252 114.469 115.700 0.036 0.000 2.559 106 S HA 0.388 4.858 4.470 -0.000 0.000 0.226 106 S C 0.540 175.161 174.600 0.035 0.000 1.000 106 S CA 0.968 59.228 58.200 0.100 0.000 0.948 106 S CB 0.521 63.743 63.200 0.036 0.000 0.870 106 S HN 0.765 nan 8.310 nan 0.000 0.497 107 K N 2.052 122.411 120.400 -0.068 0.000 2.274 107 K HA 0.565 4.885 4.320 -0.000 0.000 0.262 107 K C -0.329 176.063 176.600 -0.347 0.000 0.961 107 K CA -0.239 55.947 56.287 -0.169 0.000 0.833 107 K CB 1.208 33.638 32.500 -0.117 0.000 1.102 107 K HN 0.222 nan 8.250 nan 0.000 0.436 108 K N 3.960 124.083 120.400 -0.461 0.000 2.412 108 K HA 0.180 4.500 4.320 -0.000 0.000 0.281 108 K C -2.150 174.267 176.600 -0.305 0.000 1.027 108 K CA -1.031 54.928 56.287 -0.547 0.000 0.989 108 K CB -0.651 31.577 32.500 -0.454 0.000 0.935 108 K HN 0.560 nan 8.250 nan 0.000 0.475 109 P HA 0.248 nan 4.420 nan 0.000 0.280 109 P C -1.049 176.059 177.300 -0.320 0.000 1.244 109 P CA -0.533 62.390 63.100 -0.295 0.000 0.784 109 P CB 0.211 31.803 31.700 -0.181 0.000 0.913 110 Y N 1.943 122.140 120.300 -0.170 0.000 2.610 110 Y HA 0.032 4.582 4.550 -0.000 0.000 0.332 110 Y C 1.364 177.058 175.900 -0.343 0.000 1.201 110 Y CA 0.596 58.530 58.100 -0.276 0.000 1.465 110 Y CB -0.250 38.082 38.460 -0.213 0.000 1.283 110 Y HN 0.384 nan 8.280 nan 0.000 0.563 111 F N -0.592 119.224 119.950 -0.224 0.000 2.794 111 F HA -0.386 4.141 4.527 -0.000 0.000 0.335 111 F C 0.995 176.385 175.800 -0.684 0.000 0.653 111 F CA 0.702 58.344 58.000 -0.597 0.000 1.266 111 F CB -2.153 36.158 39.000 -1.148 0.000 1.666 111 F HN 0.500 nan 8.300 nan 0.000 0.314 112 S N -1.346 114.162 115.700 -0.320 0.000 3.581 112 S HA 0.010 4.480 4.470 -0.000 0.000 0.354 112 S C 1.368 175.847 174.600 -0.201 0.000 1.059 112 S CA 1.176 59.245 58.200 -0.220 0.000 1.060 112 S CB -1.700 61.416 63.200 -0.139 0.000 0.908 112 S HN 2.250 nan 8.310 nan 0.000 0.475 113 G N 0.430 109.069 108.800 -0.268 0.000 2.225 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 113 G C 0.217 175.172 174.900 0.093 0.000 1.024 113 G CA 0.246 45.301 45.100 -0.074 0.000 0.784 113 G HN 1.064 nan 8.290 nan 0.000 0.507 114 W N -2.632 118.614 121.300 -0.090 0.000 6.170 114 W HA -0.214 4.446 4.660 -0.000 0.000 0.394 114 W C 1.081 177.519 176.519 -0.135 0.000 1.480 114 W CA 0.428 57.698 57.345 -0.126 0.000 1.027 114 W CB -2.064 27.238 29.460 -0.264 0.000 2.638 114 W HN 1.474 nan 8.180 nan 0.000 1.547 115 A N 0.863 123.689 122.820 0.009 0.000 2.511 115 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 115 A C 0.520 178.131 177.584 0.045 0.000 1.069 115 A CA 0.303 52.351 52.037 0.018 0.000 0.763 115 A CB 0.281 19.286 19.000 0.009 0.000 1.001 115 A HN 0.244 nan 8.150 nan 0.000 0.498 116 M N 2.958 122.596 119.600 0.063 0.000 2.206 116 M HA 0.151 4.630 4.480 -0.000 0.000 0.353 116 M C 0.032 176.463 176.300 0.218 0.000 1.242 116 M CA -0.206 55.117 55.300 0.039 0.000 1.179 116 M CB 0.697 33.148 32.600 -0.249 0.000 1.374 116 M HN 0.881 nan 8.290 nan 0.000 0.427 117 D N 1.098 121.589 120.400 0.151 0.000 2.289 117 D HA -0.095 4.545 4.640 -0.000 0.000 0.207 117 D C -0.205 176.258 176.300 0.272 0.000 0.966 117 D CA 0.872 54.977 54.000 0.175 0.000 0.868 117 D CB 0.252 41.106 40.800 0.089 0.000 0.943 117 D HN 0.461 nan 8.370 nan 0.000 0.514 118 Y N -0.476 119.883 120.300 0.098 0.000 2.433 118 Y HA 0.428 4.978 4.550 -0.000 0.000 0.337 118 Y C -1.947 174.026 175.900 0.120 0.000 1.026 118 Y CA -1.449 56.731 58.100 0.134 0.000 1.037 118 Y CB 1.165 39.611 38.460 -0.022 0.000 1.245 118 Y HN -0.201 nan 8.280 nan 0.000 0.443 119 W N 4.354 125.298 121.300 -0.593 0.000 2.632 119 W HA 0.699 5.359 4.660 -0.000 0.000 0.328 119 W C 0.362 176.648 176.519 -0.387 0.000 1.044 119 W CA -1.150 55.986 57.345 -0.349 0.000 1.225 119 W CB 1.555 30.817 29.460 -0.330 0.000 1.396 119 W HN 0.826 nan 8.180 nan 0.000 0.499 120 G N 1.264 110.148 108.800 0.140 0.000 2.684 120 G HA2 0.099 4.058 3.960 -0.000 0.000 0.255 120 G HA3 0.099 4.058 3.960 -0.000 0.000 0.255 120 G C 0.408 175.488 174.900 0.298 0.000 1.219 120 G CA -0.272 44.950 45.100 0.203 0.000 0.901 120 G HN 0.451 nan 8.290 nan 0.000 0.548 121 Q N -0.337 119.622 119.800 0.265 0.000 2.425 121 Q HA 0.228 4.568 4.340 -0.000 0.000 0.204 121 Q C 1.226 177.432 176.000 0.343 0.000 0.933 121 Q CA 0.800 56.783 55.803 0.299 0.000 0.939 121 Q CB 0.306 29.147 28.738 0.173 0.000 1.044 121 Q HN 1.162 nan 8.270 nan 0.000 0.513 122 G N 0.357 109.315 108.800 0.263 0.000 2.662 122 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 122 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 122 G C -0.886 174.017 174.900 0.006 0.000 1.271 122 G CA -0.266 44.813 45.100 -0.034 0.000 0.816 122 G HN 0.068 nan 8.290 nan 0.000 0.608 123 T N 0.025 114.582 114.554 0.005 0.000 2.937 123 T HA 0.525 4.874 4.350 -0.000 0.000 0.297 123 T C -0.348 174.377 174.700 0.041 0.000 0.991 123 T CA -0.386 61.739 62.100 0.043 0.000 0.990 123 T CB 1.053 69.971 68.868 0.083 0.000 0.991 123 T HN 1.542 nan 8.240 nan 0.000 0.440 124 L N 6.893 128.123 121.223 0.012 0.000 2.418 124 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 124 L C -0.716 176.173 176.870 0.032 0.000 1.135 124 L CA 0.331 55.187 54.840 0.028 0.000 0.870 124 L CB 0.429 42.484 42.059 -0.007 0.000 1.154 124 L HN 0.459 nan 8.230 nan 0.000 0.462 125 V N 4.793 124.761 119.914 0.090 0.000 2.398 125 V HA 0.487 4.606 4.120 -0.000 0.000 0.286 125 V C 0.067 176.209 176.094 0.080 0.000 1.026 125 V CA -0.463 61.854 62.300 0.028 0.000 0.868 125 V CB 1.654 33.410 31.823 -0.110 0.000 0.982 125 V HN 0.858 nan 8.190 nan 0.000 0.443 126 T N 4.466 119.048 114.554 0.047 0.000 2.815 126 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 126 T C -0.357 174.402 174.700 0.098 0.000 1.000 126 T CA -0.392 61.757 62.100 0.081 0.000 0.958 126 T CB 1.436 70.331 68.868 0.045 0.000 0.944 126 T HN 0.312 nan 8.240 nan 0.000 0.442 127 V N 3.299 123.286 119.914 0.120 0.000 2.318 127 V HA 0.712 4.832 4.120 -0.000 0.000 0.271 127 V C 0.219 176.399 176.094 0.143 0.000 1.030 127 V CA -0.353 62.013 62.300 0.111 0.000 0.844 127 V CB 0.822 32.703 31.823 0.096 0.000 1.015 127 V HN 0.912 nan 8.190 nan 0.000 0.460 128 S N 2.588 118.381 115.700 0.155 0.000 2.537 128 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 128 S C 0.752 175.413 174.600 0.101 0.000 1.148 128 S CA 0.103 58.400 58.200 0.161 0.000 0.868 128 S CB 2.191 65.597 63.200 0.344 0.000 1.115 128 S HN 0.880 nan 8.310 nan 0.000 0.461 129 S N 2.170 117.889 115.700 0.033 0.000 2.558 129 S HA 0.382 4.852 4.470 -0.000 0.000 0.217 129 S C 0.845 175.423 174.600 -0.037 0.000 0.975 129 S CA 0.247 58.449 58.200 0.004 0.000 0.912 129 S CB -0.202 62.991 63.200 -0.012 0.000 0.776 129 S HN 1.082 nan 8.310 nan 0.000 0.526 130 A N 1.861 124.607 122.820 -0.124 0.000 2.477 130 A HA 0.575 4.895 4.320 -0.000 0.000 0.246 130 A C 0.568 178.103 177.584 -0.082 0.000 1.078 130 A CA -0.362 51.504 52.037 -0.285 0.000 0.770 130 A CB 0.133 18.625 19.000 -0.846 0.000 1.011 130 A HN 0.349 nan 8.150 nan 0.000 0.494 131 S N 0.490 116.168 115.700 -0.036 0.000 2.593 131 S HA 0.390 4.860 4.470 -0.000 0.000 0.269 131 S C 0.922 175.670 174.600 0.246 0.000 1.334 131 S CA 0.170 58.427 58.200 0.095 0.000 1.015 131 S CB 0.516 63.749 63.200 0.055 0.000 0.912 131 S HN 1.019 nan 8.310 nan 0.000 0.541 132 T N 0.557 115.267 114.554 0.261 0.000 2.916 132 T HA 0.354 4.704 4.350 -0.000 0.000 0.303 132 T C -0.440 174.421 174.700 0.269 0.000 1.025 132 T CA -0.415 61.878 62.100 0.321 0.000 1.142 132 T CB 0.202 69.200 68.868 0.217 0.000 0.947 132 T HN 0.529 nan 8.240 nan 0.000 0.544 133 K N 1.898 122.498 120.400 0.333 0.000 2.535 133 K HA 0.531 4.851 4.320 -0.000 0.000 0.250 133 K C 0.133 176.864 176.600 0.219 0.000 0.948 133 K CA -0.797 55.629 56.287 0.231 0.000 0.796 133 K CB 1.745 34.348 32.500 0.173 0.000 1.216 133 K HN 0.925 nan 8.250 nan 0.000 0.432 134 G N 3.839 112.747 108.800 0.181 0.000 2.467 134 G HA2 0.336 4.296 3.960 -0.000 0.000 0.257 134 G HA3 0.336 4.296 3.960 -0.000 0.000 0.257 134 G C -2.440 172.479 174.900 0.032 0.000 1.227 134 G CA -1.021 44.154 45.100 0.124 0.000 0.835 134 G HN 0.389 nan 8.290 nan 0.000 0.556 135 P HA 0.208 nan 4.420 nan 0.000 0.274 135 P C -0.298 176.967 177.300 -0.059 0.000 1.231 135 P CA -0.347 62.758 63.100 0.009 0.000 0.790 135 P CB 1.255 32.939 31.700 -0.027 0.000 0.951 136 S N 0.438 116.084 115.700 -0.091 0.000 2.525 136 S HA 0.365 4.835 4.470 -0.000 0.000 0.278 136 S C 0.076 174.345 174.600 -0.552 0.000 1.234 136 S CA -0.593 57.411 58.200 -0.326 0.000 1.058 136 S CB 0.600 63.623 63.200 -0.294 0.000 0.983 136 S HN 0.198 nan 8.310 nan 0.000 0.495 137 V N 4.083 123.610 119.914 -0.646 0.000 2.435 137 V HA 0.597 4.717 4.120 -0.000 0.000 0.290 137 V C -0.949 174.710 176.094 -0.724 0.000 1.030 137 V CA -0.563 61.432 62.300 -0.507 0.000 0.881 137 V CB 0.707 32.379 31.823 -0.251 0.000 0.983 137 V HN 0.741 nan 8.190 nan 0.000 0.445 138 F N 4.728 124.702 119.950 0.042 0.000 2.563 138 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 138 F C -2.384 173.457 175.800 0.070 0.000 1.076 138 F CA -2.750 55.280 58.000 0.050 0.000 0.921 138 F CB 2.113 41.142 39.000 0.050 0.000 1.209 138 F HN 0.274 nan 8.300 nan 0.000 0.462 139 P HA 0.290 nan 4.420 nan 0.000 0.279 139 P C -0.974 176.443 177.300 0.194 0.000 1.239 139 P CA -0.225 63.000 63.100 0.208 0.000 0.789 139 P CB 1.356 33.160 31.700 0.173 0.000 0.933 140 L N 2.256 123.595 121.223 0.192 0.000 2.360 140 L HA 0.422 4.762 4.340 -0.000 0.000 0.265 140 L C 0.929 177.868 176.870 0.115 0.000 1.066 140 L CA -0.879 54.048 54.840 0.145 0.000 0.929 140 L CB 0.491 42.642 42.059 0.153 0.000 1.306 140 L HN 0.377 nan 8.230 nan 0.000 0.434 141 A N 5.059 127.936 122.820 0.095 0.000 2.540 141 A HA 0.370 4.690 4.320 -0.000 0.000 0.239 141 A C -2.042 175.568 177.584 0.044 0.000 1.061 141 A CA -0.791 51.292 52.037 0.076 0.000 0.758 141 A CB -0.482 18.558 19.000 0.067 0.000 0.991 141 A HN 0.404 nan 8.150 nan 0.000 0.502 142 P HA 0.077 nan 4.420 nan 0.000 0.271 142 P C 0.617 177.926 177.300 0.016 0.000 1.226 142 P CA 0.285 63.387 63.100 0.004 0.000 0.765 142 P CB 1.257 32.949 31.700 -0.013 0.000 0.835 143 S N 1.311 117.017 115.700 0.010 0.000 2.483 143 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 143 S C 0.834 175.439 174.600 0.009 0.000 1.030 143 S CA 0.078 58.286 58.200 0.012 0.000 0.925 143 S CB -0.631 62.576 63.200 0.011 0.000 0.795 143 S HN 0.545 nan 8.310 nan 0.000 0.511 144 S N 2.499 118.201 115.700 0.003 0.000 2.562 144 S HA 0.357 4.827 4.470 -0.000 0.000 0.281 144 S C -0.180 174.424 174.600 0.008 0.000 1.333 144 S CA -0.717 57.484 58.200 0.002 0.000 1.052 144 S CB 0.227 63.425 63.200 -0.005 0.000 0.884 144 S HN 0.218 nan 8.310 nan 0.000 0.506 145 K N 2.443 122.849 120.400 0.009 0.000 2.401 145 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 145 K C 1.614 178.222 176.600 0.014 0.000 1.018 145 K CA 0.313 56.608 56.287 0.013 0.000 0.981 145 K CB 0.835 33.342 32.500 0.011 0.000 0.933 145 K HN 0.908 nan 8.250 nan 0.000 0.477 146 S N 0.895 116.607 115.700 0.020 0.000 2.419 146 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 146 S C 1.438 176.049 174.600 0.018 0.000 1.016 146 S CA 1.709 59.923 58.200 0.024 0.000 0.974 146 S CB -0.465 62.754 63.200 0.032 0.000 0.786 146 S HN 0.672 nan 8.310 nan 0.000 0.492 147 T N 0.200 114.763 114.554 0.015 0.000 3.100 147 T HA 0.118 4.467 4.350 -0.000 0.000 0.253 147 T C 1.873 176.579 174.700 0.009 0.000 1.118 147 T CA 0.668 62.775 62.100 0.012 0.000 1.058 147 T CB -0.399 68.475 68.868 0.011 0.000 0.953 147 T HN 0.618 nan 8.240 nan 0.000 0.515 148 S N 1.395 117.100 115.700 0.008 0.000 2.447 148 S HA 0.254 4.724 4.470 -0.000 0.000 0.233 148 S C 1.968 176.571 174.600 0.004 0.000 1.006 148 S CA 0.420 58.623 58.200 0.006 0.000 0.957 148 S CB -1.073 62.129 63.200 0.004 0.000 0.773 148 S HN 1.222 nan 8.310 nan 0.000 0.507 149 G N 0.312 109.115 108.800 0.005 0.000 2.225 149 G HA2 0.053 4.013 3.960 -0.000 0.000 0.264 149 G HA3 0.053 4.013 3.960 -0.000 0.000 0.264 149 G C 0.344 175.245 174.900 0.002 0.000 1.060 149 G CA 0.200 45.303 45.100 0.004 0.000 0.833 149 G HN 1.120 nan 8.290 nan 0.000 0.498 150 G N -1.697 107.103 108.800 -0.000 0.000 3.340 150 G HA2 0.762 4.722 3.960 -0.000 0.000 0.176 150 G HA3 0.762 4.722 3.960 -0.000 0.000 0.176 150 G C -0.375 174.519 174.900 -0.009 0.000 1.103 150 G CA 0.508 45.605 45.100 -0.004 0.000 0.779 150 G HN 0.723 nan 8.290 nan 0.000 0.673 151 T N 0.516 115.061 114.554 -0.015 0.000 2.856 151 T HA 0.680 5.030 4.350 -0.000 0.000 0.283 151 T C -0.361 174.318 174.700 -0.035 0.000 1.008 151 T CA 0.035 62.119 62.100 -0.027 0.000 0.997 151 T CB 1.587 70.439 68.868 -0.027 0.000 0.992 151 T HN 0.844 nan 8.240 nan 0.000 0.454 152 A N 1.864 124.650 122.820 -0.058 0.000 2.330 152 A HA 0.851 5.171 4.320 -0.000 0.000 0.327 152 A C -0.194 177.323 177.584 -0.111 0.000 1.155 152 A CA -0.841 51.153 52.037 -0.071 0.000 0.803 152 A CB 0.819 19.776 19.000 -0.072 0.000 1.208 152 A HN 1.024 nan 8.150 nan 0.000 0.477 153 A N 2.012 124.781 122.820 -0.085 0.000 2.304 153 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 153 A C -0.432 177.091 177.584 -0.102 0.000 1.195 153 A CA -0.395 51.584 52.037 -0.098 0.000 0.826 153 A CB 0.231 19.211 19.000 -0.034 0.000 1.184 153 A HN 1.929 nan 8.150 nan 0.000 0.496 154 L N 0.056 121.179 121.223 -0.167 0.000 2.403 154 L HA 1.094 5.434 4.340 -0.000 0.000 0.253 154 L C -0.062 176.747 176.870 -0.102 0.000 1.045 154 L CA -0.147 54.619 54.840 -0.124 0.000 0.845 154 L CB 1.731 43.674 42.059 -0.193 0.000 1.447 154 L HN 1.249 nan 8.230 nan 0.000 0.411 155 G N -1.120 107.751 108.800 0.118 0.000 2.430 155 G HA2 0.526 4.486 3.960 -0.000 0.000 0.300 155 G HA3 0.526 4.486 3.960 -0.000 0.000 0.300 155 G C -2.086 173.115 174.900 0.501 0.000 1.330 155 G CA -0.446 44.879 45.100 0.376 0.000 0.813 155 G HN 0.797 nan 8.290 nan 0.000 0.487 156 c N -0.109 118.780 118.600 0.481 0.000 2.396 156 c HA 0.667 5.237 4.570 -0.000 0.000 0.321 156 c C -0.181 174.039 174.090 0.216 0.000 1.233 156 c CA -0.574 55.904 56.329 0.248 0.000 1.440 156 c CB 0.485 43.014 42.510 0.032 0.000 2.110 156 c HN 0.785 nan 8.230 nan 0.000 0.473 157 L N 5.443 126.794 121.223 0.215 0.000 2.260 157 L HA 0.603 4.942 4.340 -0.000 0.000 0.289 157 L C -0.460 176.522 176.870 0.186 0.000 1.057 157 L CA 0.415 55.394 54.840 0.231 0.000 0.811 157 L CB 0.830 43.062 42.059 0.288 0.000 1.184 157 L HN 0.512 nan 8.230 nan 0.000 0.429 158 V N 5.991 126.003 119.914 0.164 0.000 2.277 158 V HA 0.419 4.538 4.120 -0.000 0.000 0.269 158 V C 0.092 176.323 176.094 0.229 0.000 1.036 158 V CA -0.628 61.743 62.300 0.117 0.000 0.821 158 V CB 0.597 32.456 31.823 0.060 0.000 1.052 158 V HN 0.725 nan 8.190 nan 0.000 0.462 159 K N 3.052 123.576 120.400 0.207 0.000 2.292 159 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 159 K C -0.940 175.782 176.600 0.202 0.000 0.940 159 K CA -0.500 55.929 56.287 0.237 0.000 0.811 159 K CB 1.035 33.722 32.500 0.313 0.000 1.120 159 K HN 0.643 nan 8.250 nan 0.000 0.428 160 D N 2.392 122.878 120.400 0.142 0.000 2.897 160 D HA -0.188 4.452 4.640 -0.000 0.000 0.250 160 D C -1.334 175.030 176.300 0.106 0.000 1.086 160 D CA 1.040 55.084 54.000 0.074 0.000 0.799 160 D CB -1.426 39.427 40.800 0.088 0.000 1.043 160 D HN 0.508 nan 8.370 nan 0.000 0.427 161 Y N -1.273 119.051 120.300 0.040 0.000 2.562 161 Y HA 0.819 5.369 4.550 -0.000 0.000 0.343 161 Y C -1.065 174.945 175.900 0.183 0.000 1.025 161 Y CA -1.683 56.377 58.100 -0.067 0.000 1.082 161 Y CB 1.635 39.832 38.460 -0.438 0.000 1.264 161 Y HN -0.012 nan 8.280 nan 0.000 0.478 162 F N 4.041 124.098 119.950 0.179 0.000 2.635 162 F HA 0.663 5.189 4.527 -0.000 0.000 0.314 162 F C -2.991 173.062 175.800 0.423 0.000 1.119 162 F CA -2.171 56.007 58.000 0.297 0.000 1.000 162 F CB 2.500 41.597 39.000 0.163 0.000 1.278 162 F HN 0.450 nan 8.300 nan 0.000 0.446 163 P HA 0.191 nan 4.420 nan 0.000 0.284 163 P C -0.925 176.344 177.300 -0.052 0.000 1.292 163 P CA -0.289 62.339 63.100 -0.786 0.000 0.800 163 P CB 0.984 32.203 31.700 -0.801 0.000 1.188 164 E N 0.453 120.463 120.200 -0.316 0.000 2.436 164 E HA 0.077 4.427 4.350 -0.000 0.000 0.262 164 E C -1.798 174.748 176.600 -0.090 0.000 1.063 164 E CA -0.422 55.865 56.400 -0.188 0.000 0.944 164 E CB -0.457 29.000 29.700 -0.405 0.000 0.950 164 E HN 0.416 nan 8.360 nan 0.000 0.444 165 P HA 0.280 nan 4.420 nan 0.000 0.289 165 P C -0.909 176.362 177.300 -0.048 0.000 1.302 165 P CA -0.682 62.393 63.100 -0.041 0.000 0.923 165 P CB 1.442 33.107 31.700 -0.059 0.000 1.238 166 V N -2.088 117.716 119.914 -0.184 0.000 2.715 166 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 166 V C -0.195 175.807 176.094 -0.153 0.000 1.054 166 V CA -0.574 61.571 62.300 -0.259 0.000 0.928 166 V CB 1.210 32.661 31.823 -0.621 0.000 1.007 166 V HN 0.784 nan 8.190 nan 0.000 0.437 167 T N 0.873 115.352 114.554 -0.125 0.000 2.912 167 T HA 0.848 5.198 4.350 -0.000 0.000 0.288 167 T C -0.684 173.949 174.700 -0.112 0.000 1.030 167 T CA -0.747 61.298 62.100 -0.091 0.000 1.020 167 T CB 1.680 70.507 68.868 -0.068 0.000 1.056 167 T HN 1.093 nan 8.240 nan 0.000 0.480 168 V N 2.356 122.212 119.914 -0.097 0.000 2.623 168 V HA 0.713 4.833 4.120 -0.000 0.000 0.304 168 V C -0.088 175.923 176.094 -0.137 0.000 1.054 168 V CA -0.826 61.381 62.300 -0.155 0.000 0.882 168 V CB 1.627 33.366 31.823 -0.140 0.000 1.002 168 V HN 1.304 nan 8.190 nan 0.000 0.424 169 S N 2.519 118.097 115.700 -0.204 0.000 2.638 169 S HA 0.836 5.305 4.470 -0.000 0.000 0.302 169 S C -1.601 172.829 174.600 -0.283 0.000 1.096 169 S CA -0.799 57.331 58.200 -0.117 0.000 0.953 169 S CB 1.904 65.081 63.200 -0.039 0.000 1.107 169 S HN 0.535 nan 8.310 nan 0.000 0.503 170 W N 0.995 122.304 121.300 0.016 0.000 2.475 170 W HA 0.525 5.185 4.660 -0.000 0.000 0.317 170 W C -0.091 176.456 176.519 0.046 0.000 1.046 170 W CA -0.233 57.138 57.345 0.043 0.000 1.215 170 W CB 0.776 30.269 29.460 0.055 0.000 1.335 170 W HN 0.833 nan 8.180 nan 0.000 0.471 171 N N 1.951 120.801 118.700 0.251 0.000 2.727 171 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 171 N C 0.141 175.700 175.510 0.082 0.000 1.048 171 N CA 1.611 54.752 53.050 0.152 0.000 0.714 171 N CB -1.778 36.809 38.487 0.166 0.000 0.959 171 N HN 0.524 nan 8.380 nan 0.000 0.544 172 S N -2.811 112.914 115.700 0.042 0.000 3.587 172 S HA -0.138 4.332 4.470 -0.000 0.000 0.337 172 S C 1.373 175.990 174.600 0.029 0.000 1.119 172 S CA 1.769 59.978 58.200 0.015 0.000 0.976 172 S CB -1.527 61.678 63.200 0.008 0.000 0.922 172 S HN 1.678 nan 8.310 nan 0.000 0.503 173 G N -0.426 108.408 108.800 0.055 0.000 2.217 173 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.246 173 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.246 173 G C 0.943 175.883 174.900 0.067 0.000 0.990 173 G CA 0.912 46.047 45.100 0.059 0.000 0.627 173 G HN 1.699 nan 8.290 nan 0.000 0.522 174 A N -0.801 122.061 122.820 0.071 0.000 2.019 174 A HA 0.433 4.753 4.320 -0.000 0.000 0.219 174 A C 1.293 178.926 177.584 0.082 0.000 1.164 174 A CA 1.846 53.922 52.037 0.064 0.000 0.644 174 A CB -0.020 19.012 19.000 0.054 0.000 0.805 174 A HN 1.399 nan 8.150 nan 0.000 0.449 175 L N 0.613 121.914 121.223 0.130 0.000 2.294 175 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 175 L C 0.831 177.766 176.870 0.109 0.000 1.015 175 L CA 0.836 55.755 54.840 0.130 0.000 0.831 175 L CB 1.364 43.545 42.059 0.204 0.000 1.217 175 L HN 0.273 nan 8.230 nan 0.000 0.420 176 T N -1.330 113.249 114.554 0.041 0.000 2.989 176 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 176 T C 0.665 175.333 174.700 -0.053 0.000 0.981 176 T CA 0.162 62.269 62.100 0.012 0.000 0.980 176 T CB -0.115 68.761 68.868 0.013 0.000 1.133 176 T HN 0.440 nan 8.240 nan 0.000 0.489 177 S N 1.424 117.090 115.700 -0.057 0.000 2.533 177 S HA 0.486 4.956 4.470 -0.000 0.000 0.282 177 S C 1.515 176.024 174.600 -0.152 0.000 1.304 177 S CA 0.260 58.406 58.200 -0.090 0.000 1.063 177 S CB 0.357 63.523 63.200 -0.057 0.000 0.881 177 S HN 1.118 nan 8.310 nan 0.000 0.493 178 G N 1.756 110.433 108.800 -0.206 0.000 2.162 178 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.260 178 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.260 178 G C 0.098 174.756 174.900 -0.404 0.000 0.976 178 G CA 0.023 44.959 45.100 -0.274 0.000 0.655 178 G HN 0.700 nan 8.290 nan 0.000 0.533 179 V N 2.462 122.141 119.914 -0.391 0.000 2.530 179 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 179 V C 0.198 176.008 176.094 -0.475 0.000 1.048 179 V CA -0.435 61.663 62.300 -0.337 0.000 0.997 179 V CB 1.229 32.978 31.823 -0.123 0.000 0.987 179 V HN 0.354 nan 8.190 nan 0.000 0.477 180 H N 2.509 121.486 119.070 -0.155 0.000 2.800 180 H HA 0.352 4.907 4.556 -0.000 0.000 0.322 180 H C -0.382 174.736 175.328 -0.350 0.000 0.979 180 H CA -0.424 55.435 56.048 -0.315 0.000 1.277 180 H CB 1.769 31.238 29.762 -0.489 0.000 1.484 180 H HN 0.523 nan 8.280 nan 0.000 0.512 181 T N 5.141 119.620 114.554 -0.125 0.000 2.753 181 T HA 0.245 4.594 4.350 -0.000 0.000 0.297 181 T C 0.391 175.052 174.700 -0.065 0.000 0.981 181 T CA -0.486 61.606 62.100 -0.012 0.000 0.956 181 T CB -0.116 68.794 68.868 0.069 0.000 0.936 181 T HN 0.171 nan 8.240 nan 0.000 0.463 182 F N 4.501 124.531 119.950 0.134 0.000 2.459 182 F HA 0.315 4.842 4.527 -0.000 0.000 0.346 182 F C -1.437 174.424 175.800 0.102 0.000 1.128 182 F CA -2.183 55.881 58.000 0.107 0.000 1.268 182 F CB 0.002 39.061 39.000 0.099 0.000 1.161 182 F HN 0.339 nan 8.300 nan 0.000 0.583 183 P HA 0.063 nan 4.420 nan 0.000 0.265 183 P C -0.788 176.645 177.300 0.221 0.000 1.187 183 P CA -0.275 62.942 63.100 0.195 0.000 0.766 183 P CB 0.286 32.082 31.700 0.160 0.000 0.820 184 A N 2.938 125.880 122.820 0.203 0.000 2.498 184 A HA 0.368 4.687 4.320 -0.000 0.000 0.239 184 A C 0.400 178.134 177.584 0.249 0.000 1.068 184 A CA -0.264 51.923 52.037 0.251 0.000 0.766 184 A CB -0.253 18.896 19.000 0.249 0.000 1.003 184 A HN 0.473 nan 8.150 nan 0.000 0.497 185 V N 1.422 121.466 119.914 0.216 0.000 2.532 185 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 185 V C -0.092 176.070 176.094 0.113 0.000 1.041 185 V CA -1.057 61.336 62.300 0.155 0.000 0.926 185 V CB 1.149 33.016 31.823 0.074 0.000 0.992 185 V HN 0.795 nan 8.190 nan 0.000 0.457 186 L N 4.321 125.548 121.223 0.008 0.000 2.360 186 L HA 0.417 4.756 4.340 -0.000 0.000 0.276 186 L C 0.431 177.207 176.870 -0.157 0.000 1.121 186 L CA 0.766 55.442 54.840 -0.274 0.000 0.845 186 L CB 0.781 42.654 42.059 -0.311 0.000 1.143 186 L HN 0.891 nan 8.230 nan 0.000 0.452 187 Q N 1.518 121.209 119.800 -0.182 0.000 2.212 187 Q HA 0.255 4.594 4.340 -0.000 0.000 0.238 187 Q C 1.185 177.114 176.000 -0.119 0.000 0.955 187 Q CA 0.168 55.904 55.803 -0.111 0.000 0.906 187 Q CB 1.274 29.960 28.738 -0.087 0.000 1.215 187 Q HN 0.800 nan 8.270 nan 0.000 0.478 188 S N -0.625 115.026 115.700 -0.082 0.000 2.442 188 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 188 S C 1.771 176.319 174.600 -0.086 0.000 1.007 188 S CA 1.233 59.388 58.200 -0.075 0.000 0.965 188 S CB -0.380 62.788 63.200 -0.053 0.000 0.773 188 S HN 0.675 nan 8.310 nan 0.000 0.504 189 S N 1.013 116.660 115.700 -0.089 0.000 2.469 189 S HA 0.248 4.718 4.470 -0.000 0.000 0.238 189 S C 1.790 176.310 174.600 -0.134 0.000 0.998 189 S CA 0.844 58.988 58.200 -0.093 0.000 0.957 189 S CB -1.090 62.067 63.200 -0.072 0.000 0.764 189 S HN 1.569 nan 8.310 nan 0.000 0.514 190 G N 0.274 108.971 108.800 -0.173 0.000 2.176 190 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 190 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 190 G C -0.129 174.607 174.900 -0.273 0.000 0.979 190 G CA 0.270 45.226 45.100 -0.239 0.000 0.641 190 G HN 0.556 nan 8.290 nan 0.000 0.530 191 L N -0.102 120.988 121.223 -0.221 0.000 2.331 191 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 191 L C 0.360 177.046 176.870 -0.307 0.000 1.022 191 L CA -1.508 53.231 54.840 -0.168 0.000 0.812 191 L CB 1.037 43.051 42.059 -0.075 0.000 1.257 191 L HN 0.065 nan 8.230 nan 0.000 0.435 192 Y N 0.605 120.683 120.300 -0.370 0.000 2.335 192 Y HA 0.455 5.005 4.550 -0.000 0.000 0.323 192 Y C 0.529 176.114 175.900 -0.524 0.000 1.224 192 Y CA 0.068 57.826 58.100 -0.570 0.000 1.241 192 Y CB 1.864 39.699 38.460 -1.041 0.000 1.235 192 Y HN 0.478 nan 8.280 nan 0.000 0.492 193 S N 2.859 118.557 115.700 -0.003 0.000 2.540 193 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 193 S C -1.827 172.917 174.600 0.239 0.000 1.123 193 S CA -0.646 57.644 58.200 0.149 0.000 0.907 193 S CB 0.542 63.801 63.200 0.097 0.000 1.081 193 S HN 0.593 nan 8.310 nan 0.000 0.476 194 L N 1.095 122.495 121.223 0.296 0.000 2.469 194 L HA 0.905 5.245 4.340 -0.000 0.000 0.256 194 L C -0.715 176.301 176.870 0.244 0.000 1.006 194 L CA -0.496 54.503 54.840 0.266 0.000 0.832 194 L CB 1.528 43.765 42.059 0.298 0.000 1.421 194 L HN 0.426 nan 8.230 nan 0.000 0.410 195 S N 0.281 116.149 115.700 0.281 0.000 2.532 195 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 195 S C -0.828 174.030 174.600 0.431 0.000 1.083 195 S CA -0.555 57.836 58.200 0.318 0.000 1.025 195 S CB 1.612 64.976 63.200 0.272 0.000 1.056 195 S HN 0.865 nan 8.310 nan 0.000 0.494 196 S N 2.004 117.932 115.700 0.380 0.000 2.561 196 S HA 0.742 5.211 4.470 -0.000 0.000 0.303 196 S C -0.639 174.255 174.600 0.491 0.000 1.110 196 S CA -0.613 57.833 58.200 0.410 0.000 1.034 196 S CB 0.447 63.875 63.200 0.379 0.000 1.010 196 S HN 0.719 nan 8.310 nan 0.000 0.482 197 V N 2.364 122.472 119.914 0.325 0.000 3.074 197 V HA 1.016 5.136 4.120 -0.000 0.000 0.314 197 V C -0.771 175.238 176.094 -0.142 0.000 1.117 197 V CA -0.711 61.673 62.300 0.140 0.000 1.014 197 V CB 1.577 33.523 31.823 0.206 0.000 1.057 197 V HN 0.782 nan 8.190 nan 0.000 0.438 198 V N 1.769 121.471 119.914 -0.352 0.000 2.817 198 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 198 V C -0.209 175.662 176.094 -0.372 0.000 1.151 198 V CA 0.510 62.523 62.300 -0.478 0.000 0.929 198 V CB 2.574 33.870 31.823 -0.878 0.000 1.030 198 V HN 1.475 nan 8.190 nan 0.000 0.427 199 T N 3.963 118.362 114.554 -0.258 0.000 2.799 199 T HA 0.804 5.154 4.350 -0.000 0.000 0.286 199 T C -0.314 174.253 174.700 -0.223 0.000 0.973 199 T CA -0.258 61.722 62.100 -0.200 0.000 1.035 199 T CB 1.350 70.159 68.868 -0.098 0.000 0.932 199 T HN 1.438 nan 8.240 nan 0.000 0.469 200 V N -0.695 119.084 119.914 -0.225 0.000 3.102 200 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 200 V C -3.120 172.924 176.094 -0.084 0.000 1.135 200 V CA -3.448 58.747 62.300 -0.175 0.000 1.022 200 V CB 1.395 33.036 31.823 -0.304 0.000 1.056 200 V HN 0.632 nan 8.190 nan 0.000 0.436 201 P HA 0.200 nan 4.420 nan 0.000 0.267 201 P C 0.861 178.166 177.300 0.008 0.000 1.209 201 P CA 0.406 63.504 63.100 -0.003 0.000 0.763 201 P CB 1.054 32.764 31.700 0.017 0.000 0.816 202 S N 2.603 118.302 115.700 -0.002 0.000 2.383 202 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 202 S C 1.892 176.509 174.600 0.028 0.000 1.030 202 S CA 1.941 60.144 58.200 0.006 0.000 1.002 202 S CB -0.691 62.509 63.200 0.000 0.000 0.829 202 S HN 0.659 nan 8.310 nan 0.000 0.467 203 S N 1.143 116.859 115.700 0.027 0.000 2.440 203 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 203 S C 1.845 176.472 174.600 0.046 0.000 1.010 203 S CA 1.390 59.608 58.200 0.031 0.000 0.972 203 S CB -0.680 62.533 63.200 0.022 0.000 0.774 203 S HN 0.657 nan 8.310 nan 0.000 0.501 204 S N 1.213 116.956 115.700 0.071 0.000 2.489 204 S HA 0.218 4.688 4.470 -0.000 0.000 0.228 204 S C 0.659 175.340 174.600 0.136 0.000 0.995 204 S CA -0.370 57.892 58.200 0.104 0.000 0.934 204 S CB -0.815 62.488 63.200 0.172 0.000 0.771 204 S HN 0.538 nan 8.310 nan 0.000 0.522 205 L N 2.120 123.425 121.223 0.136 0.000 2.462 205 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 205 L C 1.697 178.618 176.870 0.085 0.000 1.166 205 L CA 0.569 55.495 54.840 0.144 0.000 0.880 205 L CB 0.122 42.240 42.059 0.099 0.000 1.142 205 L HN 0.537 nan 8.230 nan 0.000 0.473 206 G N 2.023 110.870 108.800 0.079 0.000 3.079 206 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.214 206 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.214 206 G C 0.937 175.844 174.900 0.012 0.000 1.335 206 G CA 0.384 45.508 45.100 0.041 0.000 0.822 206 G HN 0.523 nan 8.290 nan 0.000 0.545 207 T N 0.907 115.464 114.554 0.005 0.000 2.701 207 T HA 0.125 4.475 4.350 -0.000 0.000 0.263 207 T C 1.160 175.817 174.700 -0.072 0.000 1.040 207 T CA 1.994 64.082 62.100 -0.021 0.000 1.147 207 T CB -0.081 68.781 68.868 -0.010 0.000 0.865 207 T HN 0.568 nan 8.240 nan 0.000 0.426 208 Q N 2.011 121.736 119.800 -0.125 0.000 2.274 208 Q HA 0.268 4.608 4.340 -0.000 0.000 0.256 208 Q C -0.979 174.733 176.000 -0.479 0.000 0.927 208 Q CA 0.079 55.682 55.803 -0.333 0.000 0.939 208 Q CB 0.798 29.259 28.738 -0.461 0.000 1.201 208 Q HN 0.089 nan 8.270 nan 0.000 0.426 209 T N 5.268 119.590 114.554 -0.387 0.000 2.794 209 T HA 0.278 4.628 4.350 -0.000 0.000 0.296 209 T C -0.990 173.498 174.700 -0.353 0.000 0.949 209 T CA 0.160 62.106 62.100 -0.256 0.000 1.101 209 T CB -0.024 68.784 68.868 -0.100 0.000 0.905 209 T HN 0.354 nan 8.240 nan 0.000 0.516 210 Y N 3.185 123.557 120.300 0.120 0.000 2.334 210 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 210 Y C 0.211 176.293 175.900 0.303 0.000 0.960 210 Y CA -1.180 57.051 58.100 0.219 0.000 1.164 210 Y CB 0.760 39.321 38.460 0.168 0.000 1.155 210 Y HN 0.474 nan 8.280 nan 0.000 0.478 211 I N 3.992 124.829 120.570 0.446 0.000 2.478 211 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 211 I C -0.593 175.495 176.117 -0.048 0.000 1.042 211 I CA -0.913 60.497 61.300 0.183 0.000 1.067 211 I CB 1.278 39.319 38.000 0.070 0.000 1.233 211 I HN 0.650 nan 8.210 nan 0.000 0.431 212 c N 3.044 121.332 118.600 -0.519 0.000 2.435 212 c HA 0.541 5.111 4.570 -0.000 0.000 0.375 212 c C -0.018 173.779 174.090 -0.489 0.000 1.281 212 c CA -0.745 54.959 56.329 -1.042 0.000 1.963 212 c CB -0.791 40.891 42.510 -1.379 0.000 2.490 212 c HN 0.804 nan 8.230 nan 0.000 0.557 213 N N 2.101 120.549 118.700 -0.419 0.000 2.469 213 N HA 0.544 5.284 4.740 -0.000 0.000 0.253 213 N C -1.082 174.288 175.510 -0.234 0.000 0.970 213 N CA -0.490 52.416 53.050 -0.241 0.000 0.940 213 N CB 1.702 40.094 38.487 -0.158 0.000 1.128 213 N HN 0.633 nan 8.380 nan 0.000 0.503 214 V N 2.234 122.031 119.914 -0.195 0.000 2.370 214 V HA 0.363 4.482 4.120 -0.000 0.000 0.283 214 V C -0.328 175.691 176.094 -0.125 0.000 1.023 214 V CA -0.738 61.458 62.300 -0.172 0.000 0.857 214 V CB 1.137 32.854 31.823 -0.177 0.000 0.985 214 V HN 0.659 nan 8.190 nan 0.000 0.443 215 N N 2.783 121.414 118.700 -0.114 0.000 2.407 215 N HA 0.278 5.018 4.740 -0.000 0.000 0.277 215 N C -0.865 174.605 175.510 -0.067 0.000 0.995 215 N CA -0.399 52.601 53.050 -0.083 0.000 0.903 215 N CB 0.997 39.436 38.487 -0.080 0.000 1.218 215 N HN 0.812 nan 8.380 nan 0.000 0.487 216 H N 2.761 121.736 119.070 -0.157 0.000 2.697 216 H HA 0.111 4.667 4.556 -0.000 0.000 0.270 216 H C 0.524 175.795 175.328 -0.096 0.000 1.188 216 H CA -0.208 55.739 56.048 -0.168 0.000 1.322 216 H CB 0.899 30.553 29.762 -0.181 0.000 1.405 216 H HN 0.406 nan 8.280 nan 0.000 0.502 217 K N 3.898 124.107 120.400 -0.318 0.000 2.063 217 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 217 K C -1.254 175.150 176.600 -0.325 0.000 1.048 217 K CA 1.329 57.465 56.287 -0.252 0.000 0.928 217 K CB -0.891 31.508 32.500 -0.168 0.000 0.713 217 K HN 0.558 nan 8.250 nan 0.000 0.442 218 P HA -0.079 nan 4.420 nan 0.000 0.218 218 P C 1.222 178.385 177.300 -0.228 0.000 1.148 218 P CA 1.843 64.719 63.100 -0.372 0.000 0.822 218 P CB -0.086 31.373 31.700 -0.401 0.000 0.784 219 S N -2.691 112.849 115.700 -0.267 0.000 2.540 219 S HA 0.149 4.619 4.470 -0.000 0.000 0.218 219 S C 0.802 175.408 174.600 0.009 0.000 0.977 219 S CA 0.048 58.268 58.200 0.033 0.000 0.918 219 S CB -1.065 62.314 63.200 0.298 0.000 0.806 219 S HN 0.030 nan 8.310 nan 0.000 0.496 220 N N 1.117 119.781 118.700 -0.060 0.000 2.735 220 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 220 N C -1.216 174.290 175.510 -0.006 0.000 1.083 220 N CA 1.171 54.200 53.050 -0.035 0.000 0.703 220 N CB -1.858 36.618 38.487 -0.019 0.000 1.005 220 N HN 0.526 nan 8.380 nan 0.000 0.550 221 T N 1.275 115.837 114.554 0.013 0.000 2.756 221 T HA 0.359 4.708 4.350 -0.000 0.000 0.290 221 T C -0.012 174.684 174.700 -0.006 0.000 0.985 221 T CA -0.568 61.548 62.100 0.027 0.000 0.955 221 T CB 1.309 70.226 68.868 0.081 0.000 0.930 221 T HN 0.090 nan 8.240 nan 0.000 0.451 222 K N 2.517 122.901 120.400 -0.026 0.000 2.292 222 K HA 0.716 5.035 4.320 -0.000 0.000 0.257 222 K C -1.188 175.380 176.600 -0.055 0.000 0.940 222 K CA -0.835 55.425 56.287 -0.046 0.000 0.811 222 K CB 2.236 34.709 32.500 -0.045 0.000 1.120 222 K HN 0.300 nan 8.250 nan 0.000 0.428 223 V N 2.692 122.559 119.914 -0.078 0.000 2.686 223 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 223 V C -1.040 174.989 176.094 -0.108 0.000 1.065 223 V CA -1.033 61.213 62.300 -0.089 0.000 0.894 223 V CB 2.127 33.885 31.823 -0.109 0.000 1.004 223 V HN 0.728 nan 8.190 nan 0.000 0.424 224 D N 3.448 123.794 120.400 -0.090 0.000 2.256 224 D HA 0.487 5.127 4.640 -0.000 0.000 0.240 224 D C -0.527 175.724 176.300 -0.082 0.000 1.062 224 D CA -0.566 53.376 54.000 -0.096 0.000 0.832 224 D CB 2.671 43.432 40.800 -0.066 0.000 1.135 224 D HN 0.302 nan 8.370 nan 0.000 0.484 225 K N 1.642 121.981 120.400 -0.101 0.000 2.483 225 K HA 0.175 4.495 4.320 -0.000 0.000 0.256 225 K C -0.506 176.101 176.600 0.010 0.000 0.961 225 K CA -0.680 55.578 56.287 -0.048 0.000 0.873 225 K CB 1.291 33.757 32.500 -0.057 0.000 1.107 225 K HN 0.103 nan 8.250 nan 0.000 0.432 226 K N 3.238 123.668 120.400 0.050 0.000 2.383 226 K HA 0.184 4.504 4.320 -0.000 0.000 0.286 226 K C -0.902 175.787 176.600 0.148 0.000 1.051 226 K CA -0.352 55.999 56.287 0.106 0.000 0.974 226 K CB 0.538 33.084 32.500 0.077 0.000 0.968 226 K HN 0.293 nan 8.250 nan 0.000 0.475 227 V N 5.583 125.637 119.914 0.234 0.000 2.350 227 V HA 0.240 4.360 4.120 -0.000 0.000 0.276 227 V C -0.207 176.013 176.094 0.211 0.000 1.028 227 V CA -0.571 61.874 62.300 0.242 0.000 0.860 227 V CB 1.205 33.238 31.823 0.349 0.000 0.990 227 V HN 0.794 nan 8.190 nan 0.000 0.453 228 E N 4.806 125.097 120.200 0.151 0.000 2.244 228 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 228 E C -2.438 174.222 176.600 0.100 0.000 0.914 228 E CA -1.794 54.680 56.400 0.123 0.000 0.794 228 E CB 2.109 31.865 29.700 0.094 0.000 1.210 228 E HN 0.406 nan 8.360 nan 0.000 0.414 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.138 63.100 0.063 0.000 0.800 229 P CB 0.000 31.734 31.700 0.057 0.000 0.726